6-amino-1,2-dihydro-1,3,5-triazin-2-one

• ChemBase ID: 294367
• Molecular Formular: C3H4N4O
• Molecular Mass: 112.09006
• Monoisotopic Mass: 112.03851077
• SMILES: O=c1[nH]c(ncn1)N
• Canonical SMILES: Nc1ncnc(=O)[nH]1
• InChI: InChI=1S/C3H4N4O/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8)
• InChIKey: MFEFTTYGMZOIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,2-dihydro-1,3,5-triazin-2-one
• IUPAC Traditional name: 4-amino-3H-1,3,5-triazin-2-one
• Synonyms: 5-Azacytosine

Database IDs

• CAS Number: 931-86-2
• MDL Number: MFCD00006033
• PubChem SID: 180679898
• PubChem CID: 19956

CALCULATED PROPERTIES

• Acid pKa: 10.241435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5059054
• LogD (pH = 7.4): -1.5059421
• Log P: -1.5053818
• Molar Refractivity: 25.5969 cm^3
• Polarizability: 9.472993 Å^3
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%